ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 839525
• 分子式: C23H31N3O2S
• 平均质量: 413.57614
• 单一同位素质量: 413.21369825
• SMILES: c1(ncc(CN2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)cn1)SC
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)Cc1cnc(nc1)SC
• InChI: InChI=1S/C23H31N3O2S/c1-3-28-21(27)23(11-7-10-19-8-5-4-6-9-19)12-14-26(15-13-23)18-20-16-24-22(29-2)25-17-20/h4-6,8-9,16-17H,3,7,10-15,18H2,1-2H3
• InChIKey: BRGPXJPQSWAUOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4106994
• LogD (pH = 7.4): 4.7585196
• Log P: 4.8974724
• 摩尔折射率: 120.2685 cm^3
• 极化性: 46.63531 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.85
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7